The Hessian biased singular value decomposition method for optimization and analysis of force fields
- Materials and Process Simulation Center, Beckman Institute, (139-74), Division of Chemistry and Chemical Engineering (CN 8768), California Institute of Technology, Pasadena, California 91125 (United States)
We present methodology (HBFF/SVD) for optimizing the form and parameters of force fields (FF) for molecular dynamics simulations through utilizing information about properties such as the geometry, Hessian, polarizability, stress (crystals), and elastic constants (crystals). This method is based on singular value decomposition (SVD) of the Jacobian describing the partial derivatives in various properties with respect to FF parameters. HBFF/SVD is effective for optimizing the parameters for accurate FFs of organic, inorganic, and transition metal compounds. In addition it provides information on the validity of the functional form of the FF for describing the properties of interest. This method is illustrated by application to organic molecules (CH{sub 2}O, C{sub 2}H{sub 4}, C{sub 4}H{sub 6}, C{sub 6}H{sub 8}, C{sub 6}H{sub 6}, and naphthalene) and inorganic molecules (Cl{sub 2}CrO{sub 2} and Cl{sub 2}MoO{sub 2}). {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 283412
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 8; Other Information: PBD: Feb 1996
- Country of Publication:
- United States
- Language:
- English
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